GENERAL INFO

Title: 000258929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N2PS
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1198.79591155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6586 0.8177 -2.9395 3.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3044 -81.2365 -99.2746 -3.3706 10.3288 5.5736

JOB |

Energies

Energy Value Units
SCF Done: -1198.79591341 Eh
Zero-point correction 0.206386 Eh
Thermal correction to Energy 0.220375 Eh
Thermal correction to Enthalpy 0.221319 Eh
Thermal correction to Gibbs Free Energy 0.165201 Eh
Sum of electronic and zero-point Energies -1198.589527 Eh
Sum of electronic and thermal Energies -1198.575539 Eh
Sum of electronic and thermal Enthalpies -1198.574595 Eh
Sum of electronic and thermal Free Energies -1198.630712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6668 -1.0351 2.8683 3.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7149 -82.3709 -97.8366 4.3928 -8.5719 6.9139

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